REMARK Name = BDB053902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.793 -1.131 2.322 0.00 0.00 +0.144 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 0.519 1.580 -0.074 0.00 0.00 -0.047 A ATOM 3 C LIG 1 -0.259 0.903 0.874 0.00 0.00 +0.010 A ATOM 4 C LIG 1 0.073 -0.392 1.314 0.00 0.00 -0.011 A ATOM 5 C LIG 1 1.217 -1.011 0.764 0.00 0.00 +0.049 A ATOM 6 CL LIG 1 1.632 -2.627 1.253 0.00 0.00 -0.083 Cl ATOM 7 C LIG 1 2.018 -0.344 -0.186 0.00 0.00 -0.028 A ATOM 8 C LIG 1 1.655 0.953 -0.588 0.00 0.00 +0.008 A BRANCH 2 9 ATOM 9 C LIG 1 0.120 2.956 -0.556 0.00 0.00 +0.037 C BRANCH 9 10 ATOM 10 C LIG 1 0.176 4.008 0.555 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 C LIG 1 -0.129 5.409 0.032 0.00 0.00 +0.160 C BRANCH 11 13 ATOM 12 C LIG 1 -1.786 6.723 -1.004 0.00 0.00 +0.193 C ATOM 13 O LIG 1 -1.446 5.433 -0.516 0.00 0.00 -0.383 OA ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 7 14 ATOM 14 C LIG 1 3.271 -0.948 -0.789 0.00 0.00 +0.038 C BRANCH 14 15 ATOM 15 C LIG 1 4.490 -0.757 0.119 0.00 0.00 +0.020 C BRANCH 15 16 ATOM 16 C LIG 1 5.840 -1.030 -0.566 0.00 0.00 +0.085 C BRANCH 16 17 ATOM 17 N LIG 1 6.324 -2.422 -0.521 0.00 0.00 -0.299 NA ATOM 18 C LIG 1 7.736 -2.511 -0.943 0.00 0.00 +0.107 C ATOM 19 C LIG 1 7.928 -2.788 -2.421 0.00 0.00 +0.181 C ATOM 20 S LIG 1 7.328 -4.423 -2.798 0.00 0.00 -0.029 S ATOM 21 O LIG 1 6.657 -4.358 -4.081 0.00 0.00 -0.174 OA ATOM 22 O LIG 1 8.409 -5.362 -2.575 0.00 0.00 -0.174 OA ATOM 23 C LIG 1 6.094 -4.702 -1.547 0.00 0.00 +0.181 C ATOM 24 C LIG 1 5.430 -3.380 -1.200 0.00 0.00 +0.107 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 -1.872 -0.335 2.937 0.00 0.00 -0.294 N ATOM 26 C LIG 1 -3.169 -0.248 2.401 0.00 0.00 +0.224 C ATOM 27 O LIG 1 -4.105 0.277 3.011 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.429 -0.879 1.024 0.00 0.00 +0.125 C ATOM 29 C LIG 1 -4.319 0.027 0.152 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -4.090 -0.175 -1.336 0.00 0.00 -0.007 A ATOM 31 C LIG 1 -3.966 1.074 -1.951 0.00 0.00 -0.013 A ATOM 32 C LIG 1 -3.770 1.206 -3.318 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -3.673 0.044 -4.073 0.00 0.00 +0.159 A ATOM 34 C LIG 1 -3.776 -1.210 -3.468 0.00 0.00 +0.159 A ATOM 35 F LIG 1 -3.672 -2.321 -4.209 0.00 0.00 -0.202 F ATOM 36 F LIG 1 -3.476 0.136 -5.396 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -4.087 2.140 -0.928 0.00 0.00 +0.196 C ATOM 38 C LIG 1 -3.985 -1.333 -2.094 0.00 0.00 +0.048 A ATOM 39 O LIG 1 -3.863 1.412 0.293 0.00 0.00 -0.363 OA ATOM 40 C LIG 1 -5.819 -0.042 0.506 0.00 0.00 +0.056 C ATOM 41 C LIG 1 -6.211 -1.303 1.278 0.00 0.00 +0.084 C ATOM 42 N LIG 1 -5.426 -2.466 0.887 0.00 0.00 -0.315 NA ATOM 43 H LIG 1 -5.556 -2.657 -0.106 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 -4.013 -2.290 1.230 0.00 0.00 +0.096 C ENDBRANCH 26 28 BRANCH 25 45 ATOM 45 C LIG 1 -1.474 0.379 4.148 0.00 0.00 +0.077 C ATOM 46 C LIG 1 -2.294 0.367 5.407 0.00 0.00 +0.024 C ATOM 47 C LIG 1 -2.105 1.649 4.646 0.00 0.00 +0.024 C ENDBRANCH 25 45 ENDBRANCH 1 25 TORSDOF 12